Probing the structural and electronic properties of bimetallic Group-III metal-doped gold clusters: AunM2 (M = Na, Mg, Al; n = 1–8)

  • Yan-Fang Li
  • Yang Li
  • Xiao-Yu KuangEmail author
Regular Article


Employing first-principles density functional theory at the PW91PW91 level, the equilibrium geometries, relative stabilities, and electronic properties of bimetallic Au n M2 (M = Na, Mg, Al; n = 1–8) clusters have been systematically investigated in comparison with pure gold clusters. The optimised results indicate that the doping atom Na trends to occupy a peripheral site in the host, while Mg and Al atoms favour the center site. Furthermore, Al-induced geometries become three-dimensional more easily. Much to our surprise, in the most stable isomers, doping with binary Group-III metal atoms markedly changes the geometries of the ground-state Aun+2 clusters, and higher average atomic binding energies are found in Al-doped clusters. The calculated fragmentation energies, second-order difference of energies, HOMO-LUMO energy gaps, and chemical hardness as a function of cluster size exhibit a pronounced odd-even alternating phenomenon, suggesting the clusters with closed electronic shells have higher relative stabilities. A natural population analysis has been performed to understand the effects of different doping atoms on electronic properties.


Clusters and Nanostructures 

Supplementary material

10053_2013_559_MOESM1_ESM.pdf (7.6 mb)
Supplementary material, approximately 7.55 MB.


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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  1. 1.School of ScienceEast China Institute of TechnologyNanchangP.R. China
  2. 2.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduP.R. China
  3. 3.International Centre for Materials PhysicsAcademia SinicaShenyangP.R. China

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